The objective of this study was development of a graphical user interface to make an accessible, user-friendly, fast learning, and easily portable work environment for atomic simulations.The Simple Python Ipywidgets Interface to obtain the optoelectronic properties of Nanostructures (SPIN) is an open source graphical user interface that allows users to work with standard SIESTA files and perform end-to-end atomic level simulation processes, that is, it contains the complete flow, from the construction and visualization of structures or systems until the pre-processing, execution, and post-processing of calculations such as structure optimization, electronic properties like band structure and density of states (DOS) and optical properties. SPIN is an easy-to-use and fast-learning solution written in Python and built from Ipywidgets, however, the end-user can use all available features without the need for Python language knowledge. In this sense, to verify the use of the interface, different approaches have been studied: First, we present the effect of different structural defects on electronic and optical properties of blue phosphorene nanotubes of both armchair and zigzag chirality. In addition, we have considered the influence of an applied electric field on the electronic states of either pristine and defect-laden structures. The main defective features considered are double vacancies and Stone-Wales defects, although results with these imperfections are, as well, compared with those arising when single vacancies of two types are regarded. The possible transition from semiconducting to metal-like behavior induced by the applied field for large enough zigzag nanotubes is predicted. Deviations of the optical response of defective systems compared to the pristine case are mainly revealed for the visible range and above, with an evident quantitative anisotropy related to the specific polarization of the incident light: parallel or perpendicular to the nanotube growth direction. This characterization of structural defects and their effects on the optoelectronic properties of blue phosphorene nanotubes is required to define how the surface of the nanotubes could be utilized to develop new optoelectronic devices. In second place, the efficiency of (14, 14) armchair and (14, 0) zigzag based blue phosphorene nanotube (BPNT) to identify and remove three popular toxic antibiotics – Sulfanilamide (SAM), Sulfadimethoxine (SMX), and Sulfadiazine (SDZ) – from the wáter bodies were studied using density functional theory calculations. Analyzed molecules are weakly adsorbed on the pristine BPNTs with adsorption energy of about −0, 312, −0, 285 and −0, 377 eV . Further, the electronic properties of the fundamental and antibioticsadsorbed BPNT are investigated. The effect of single-vacancy BPNTs on the adsorption affinity of antibiotic molecules was studied. Compared with pristine systems, despite the increase in the reactivity of the zigzag BPNTs to the sulfonamides, armchair configurations show a transition from bipolar-magnetic semiconductor to not magnetic metallic system, suggesting that defective armchair BPNTs also can be employed as a sensor for antibiotic molecules, besides single-vacancies increases the Eads values of all evaluated systems by up to 89% indicating an improvement in the capacity of BPNTs to adsorbed biologically active sulfonamide-based compounds like SAM, SDZ, and SMX. Finally, the adsorption of single H atom and H2 on blue-phosphorene monolayer with and without Pt atom adsorbed on the surface has been investigated using density functional theory with the Perdew-Burke-Ernzerhof exchange correlation functional. Using H adsorption energy as a descriptor, catalytic activity of evaluated systems for hydrogen evolution reaction was estimated. Obtained results evidence the impact of Pt atom on fundamental properties of the Blue-phosphorene monolayer, consequently, affecting its catalytic activity toward hydrogen evolution reaction. These data, potentially, can be a useful basis for designing and developing novel functional materials with predetermined catalytic properties.